N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide

C22H16ClF4N5O2 — CID 146507912

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide (PubChem CID 146507912) has the molecular formula C22H16ClF4N5O2 and a molecular weight of 493.85 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
• PubChem CID: 146507912
• Molecular Formula: C22H16ClF4N5O2
• Molecular Weight: 493.85 g/mol
• Exact Mass: 493.09
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
• SMILES: O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc(C(F)F)n2C1CC1
• InChI: InChI=1S/C22H16ClF4N5O2/c23-22(26,27)34-14-5-1-12(2-6-14)29-21(33)11-9-15(16-7-8-28-31-16)18-17(10-11)30-20(19(24)25)32(18)13-3-4-13/h1-2,5-10,13,19H,3-4H2,(H,28,31)(H,29,33)
• InChIKey: KIWQPOXFRCDVFJ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.85
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide (CID 146507912) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc(C(F)F)n2C1CC1.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?

The InChIKey is KIWQPOXFRCDVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF4N5O2/c23-22(26,27)34-14-5-1-12(2-6-14)29-21(33)11-9-15(16-7-8-28-31-16)18-17(10-11)30-20(19(24)25)32(18)13-3-4-13/h1-2,5-10,13,19H,3-4H2,(H,28,31)(H,29,33).

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide has a molecular weight of 493.85 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 146507912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).